2-[[4-hydroxy-1-[[4-(3-methoxyphenoxy)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid

C22H22N2O7 — CID 73053305

IUPAC2-[[4-hydroxy-1-[[4-(3-methoxyphenoxy)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
SMILESCOc1cccc(Oc2ccc(CN3CCC(O)=C(C(=O)NCC(=O)O)C3=O)cc2)c1
InChIInChI=1S/C22H22N2O7/c1-30-16-3-2-4-17(11-16)31-15-7-5-14(6-8-15)13-24-10-9-18(25)20(22(24)29)21(28)23-12-19(26)27/h2-8,11,25H,9-10,12-13H2,1H3,(H,23,28)(H,26,27)
InChIKeyZKPWKTAYUOZETR-UHFFFAOYSA-N
MW426.43 g/mol
LogP2.23
Rot. Bonds8

About 2-[[4-hydroxy-1-[[4-(3-methoxyphenoxy)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid

2-[[4-hydroxy-1-[[4-(3-methoxyphenoxy)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (PubChem CID 73053305) has the molecular formula C22H22N2O7 and a molecular weight of 426.43 g/mol. Its IUPAC name is 2-[[4-hydroxy-1-[[4-(3-methoxyphenoxy)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-1-[[4-(3-methoxyphenoxy)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
PubChem CID73053305
Molecular FormulaC22H22N2O7
Molecular Weight426.43 g/mol
Exact Mass426.14
IUPAC Name2-[[4-hydroxy-1-[[4-(3-methoxyphenoxy)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid
SMILESCOc1cccc(Oc2ccc(CN3CCC(O)=C(C(=O)NCC(=O)O)C3=O)cc2)c1
InChIInChI=1S/C22H22N2O7/c1-30-16-3-2-4-17(11-16)31-15-7-5-14(6-8-15)13-24-10-9-18(25)20(22(24)29)21(28)23-12-19(26)27/h2-8,11,25H,9-10,12-13H2,1H3,(H,23,28)(H,26,27)
InChIKeyZKPWKTAYUOZETR-UHFFFAOYSA-N
XLogP2.23
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-1-[[4-(3-methoxyphenoxy)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-hydroxy-1-[[4-(3-methoxyphenoxy)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid (CID 73053305) is 2-[[4-hydroxy-1-[[4-(3-methoxyphenoxy)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-hydroxy-1-[[4-(3-methoxyphenoxy)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-hydroxy-1-[[4-(3-methoxyphenoxy)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is COc1cccc(Oc2ccc(CN3CCC(O)=C(C(=O)NCC(=O)O)C3=O)cc2)c1.
What is the InChIKey of 2-[[4-hydroxy-1-[[4-(3-methoxyphenoxy)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
The InChIKey is ZKPWKTAYUOZETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O7/c1-30-16-3-2-4-17(11-16)31-15-7-5-14(6-8-15)13-24-10-9-18(25)20(22(24)29)21(28)23-12-19(26)27/h2-8,11,25H,9-10,12-13H2,1H3,(H,23,28)(H,26,27).
What are the key properties of 2-[[4-hydroxy-1-[[4-(3-methoxyphenoxy)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid?
2-[[4-hydroxy-1-[[4-(3-methoxyphenoxy)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid has a molecular weight of 426.43 g/mol, XLogP of 2.23, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-1-[[4-(3-methoxyphenoxy)phenyl]methyl]-6-oxo-2,3-dihydropyridine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 73053305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).